4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide

C57H66ClF4N9O7 — CID 178176099

About 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide

4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (PubChem CID 178176099) has the molecular formula C57H66ClF4N9O7 and a molecular weight of 1100.66 g/mol. Its IUPAC name is 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
• PubChem CID: 178176099
• Molecular Formula: C57H66ClF4N9O7
• Molecular Weight: 1100.66 g/mol
• Exact Mass: 1099.47
• IUPAC Name: 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O[C@]1(CNC1CCC(C)(C(=O)N2CCC(CN3CC[C@H](c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)C(C)(C)C3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C57H66ClF4N9O7/c1-31-42-40(26-39(60)46(58)45(42)43-36(50(63)74)27-64-52(48(43)62)77-24-23-72)78-57(31,33-9-7-6-8-10-33)29-65-34-11-17-56(4,18-12-34)53(75)70-20-13-32(14-21-70)28-69-19-15-37(55(2,3)30-69)44-38(59)25-35-49(47(44)61)68(5)67-51(35)71-22-16-41(73)66-54(71)76/h6-10,25-27,31-32,34,37,65,72H,11-24,28-30H2,1-5H3,(H2,63,74)(H,66,73,76)/t31-,34?,37+,56?,57-/m0/s1
• InChIKey: NCARLEBYXMXGMG-HMCDUVNQSA-N
• XLogP: 8.45
• TPSA: 197.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.66
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?

The IUPAC name of 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide (CID 178176099) is 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide.

What is the SMILES notation for 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?

The canonical SMILES for 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)cnc(OCCO)c2F)O[C@]1(CNC1CCC(C)(C(=O)N2CCC(CN3CC[C@H](c4c(F)cc5c(N6CCC(=O)NC6=O)nn(C)c5c4F)C(C)(C)C3)CC2)CC1)c1ccccc1.

What is the InChIKey of 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?

The InChIKey is NCARLEBYXMXGMG-HMCDUVNQSA-N. The full InChI is InChI=1S/C57H66ClF4N9O7/c1-31-42-40(26-39(60)46(58)45(42)43-36(50(63)74)27-64-52(48(43)62)77-24-23-72)78-57(31,33-9-7-6-8-10-33)29-65-34-11-17-56(4,18-12-34)53(75)70-20-13-32(14-21-70)28-69-19-15-37(55(2,3)30-69)44-38(59)25-35-49(47(44)61)68(5)67-51(35)71-22-16-41(73)66-54(71)76/h6-10,25-27,31-32,34,37,65,72H,11-24,28-30H2,1-5H3,(H2,63,74)(H,66,73,76)/t31-,34?,37+,56?,57-/m0/s1.

What are the key properties of 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide?

4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide has a molecular weight of 1100.66 g/mol, XLogP of 8.45, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3S)-5-chloro-2-[[[4-[4-[[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5,7-difluoro-1-methylindazol-6-yl]-3,3-dimethylpiperidin-1-yl]methyl]piperidine-1-carbonyl]-4-methylcyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 178176099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).